National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 21	August 2020
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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I.B.1.b.3.

List of Diatomics

	H	He	Li	Be	B	C	N	O	F	Ne	Na	Mg	Al	Si	P	S	Cl	Ar	K	Ca	Sc	Ti	V	Cr	Cu	Zn	Ga	Ge	As	Se	Br	Kr	I
H	H₂ H₂⁺ H₂^- HD D₂	HeH HeH⁺	LiH LiH⁺ LiH^-	BeH BeH⁺ BeH^-	BH BH⁺ BH^-	CH CH⁺ CH^-	NH NH⁺ NH^-	OH OH⁺ OH^- DO	HF HF⁺ HF^- DF	NeH NeH⁺	NaH NaH⁺ NaH^-	MgH MgH⁺ MgH^-	AlH AlH⁺ AlH^-	SiH SiH⁺ SiH^-	PH PH⁺ PH^-	HS HS⁺ HS^- DS	HCl HCl⁺ HCl^- DCl	ArH⁺	KH KH⁺	CaH CaH⁺	ScH ScH⁺	TiH		CrH CrH⁺	CuH	ZnH ZnH⁺	GaH GaH⁺	GeH GeH⁺	AsH AsH⁺	HSe HSe⁺ HSe^-	HBr HBr⁺ HBr^-	KrH⁺	HI HI⁺
He	HeH HeH⁺	He₂⁺	HeLi⁺
Li	LiH LiH⁺ LiH^-	HeLi⁺	Li₂ Li₂⁺ Li₂^-	LiBe	LiB	LiC	LiN LiN⁺	LiO LiO⁺ LiO^-	LiF LiF⁺ LiF^-	LiNe⁺	NaLi NaLi⁺ NaLi^-	LiMg	LiAl		LiP	LiS LiS⁺	LiCl LiCl⁺ LiCl^-		LiK												LiBr LiBr⁺ LiBr^-		LiI
Be	BeH BeH⁺ BeH^-		LiBe	Be₂ Be₂⁺ Be₂^-	BeB	BeC	BeN BeN⁺ BeN^-	BeO BeO⁺ BeO^-	BeF BeF⁺ BeF^-		NaBe	BeMg				BeS BeS⁺ BeS^-	BeCl BeCl⁺ BeCl^-
B	BH BH⁺ BH^-		LiB	BeB	B₂ B₂⁺ B₂^-	BC BC⁺ BC^-	BN BN⁺ BN^-	BO BO⁺ BO^-	BF BF⁺ BF^-				BAl	BSi	BP	BS BS⁺ BS^-	BCl BCl⁺ BCl^-										BGa				BBr
C	CH CH⁺ CH^-		LiC	BeC	BC BC⁺ BC^-	C₂ C₂⁺ C₂^-	CN CN⁺ CN^-	CO CO⁺ CO^-	CF CF⁺ CF^-				AlC	SiC SiC⁺ SiC^-	CP CP⁺ CP^-	CS CS⁺ CS^-	CCl CCl⁺ CCl^-			CaC								GeC		CSe CSe⁺ CSe^-	CBr
N	NH NH⁺ NH^-		LiN LiN⁺	BeN BeN⁺ BeN^-	BN BN⁺ BN^-	CN CN⁺ CN^-	N₂ N₂⁺ N₂^-	NO NO⁺ NO^-	NF NF⁺ NF^-			MgN	AlN AlN⁺ AlN^-	SiN SiN⁺ SiN^-	PN PN⁺ PN^-	NS NS⁺ NS^-	NCl NCl⁺ NCl^-					TiN					GaN		AsN	NSe	NBr
O	OH OH⁺ OH^- DO		LiO LiO⁺ LiO^-	BeO BeO⁺ BeO^-	BO BO⁺ BO^-	CO CO⁺ CO^-	NO NO⁺ NO^-	O₂ O₂⁺ O₂^-	FO FO⁺ FO^-		NaO NaO⁺ NaO^-	MgO MgO⁺ MgO^-	AlO AlO⁺ AlO^-	SiO SiO⁺ SiO^-	PO PO⁺ PO^-	SO SO⁺ SO^-	ClO ClO⁺ ClO^-		KO KO⁺	CaO	ScO	TiO	VO		CuO	ZnO	GaO	GeO GeO⁺	AsO	SeO SeO⁺ SeO^-	BrO BrO^-		IO
F	HF HF⁺ HF^- DF		LiF LiF⁺ LiF^-	BeF BeF⁺ BeF^-	BF BF⁺ BF^-	CF CF⁺ CF^-	NF NF⁺ NF^-	FO FO⁺ FO^-	F₂ F₂⁺ F₂^-		NaF NaF⁺ NaF^-	MgF MgF⁺ MgF^-	AlF AlF⁺ AlF^-	SiF SiF⁺ SiF^-	PF PF⁺ PF^-	SF SF⁺ SF^-	ClF ClF⁺ ClF^-		KF	CaF	ScF				CuF	ZnF ZnF⁺ ZnF^-	GaF GaF⁺	GeF GeF⁺	AsF	SeF	BrF BrF⁺ BrF^-		IF
Ne	NeH NeH⁺		LiNe⁺							Ne₂ Ne₂⁺
Na	NaH NaH⁺ NaH^-		NaLi NaLi⁺ NaLi^-	NaBe				NaO NaO⁺ NaO^-	NaF NaF⁺ NaF^-		Na₂ Na₂⁺ Na₂^-	NaMg	NaAl			NaS	NaCl NaCl⁺ NaCl^-		NaK NaK⁺												NaBr NaBr⁺ NaBr^-		NaI
Mg	MgH MgH⁺ MgH^-		LiMg	BeMg			MgN	MgO MgO⁺ MgO^-	MgF MgF⁺ MgF^-		NaMg	Mg₂ Mg₂⁺ Mg₂^-				MgS MgS⁺ MgS^-	MgCl MgCl⁺ MgCl^-
Al	AlH AlH⁺ AlH^-		LiAl		BAl	AlC	AlN AlN⁺ AlN^-	AlO AlO⁺ AlO^-	AlF AlF⁺ AlF^-		NaAl		Al₂ Al₂⁺ Al₂^-		AlP	AlS AlS⁺ AlS^-	AlCl AlCl⁺ AlCl^-										AlGa				AlBr
Si	SiH SiH⁺ SiH^-				BSi	SiC SiC⁺ SiC^-	SiN SiN⁺ SiN^-	SiO SiO⁺ SiO^-	SiF SiF⁺ SiF^-					Si₂ Si₂⁺ Si₂^-	SiP SiP⁺ SiP^-	SiS SiS⁺ SiS^-	SiCl SiCl⁺ SiCl^-											SiGe		SiSe SiSe⁺	SiBr
P	PH PH⁺ PH^-		LiP		BP	CP CP⁺ CP^-	PN PN⁺ PN^-	PO PO⁺ PO^-	PF PF⁺ PF^-				AlP	SiP SiP⁺ SiP^-	P₂ P₂⁺ P₂^-	PS PS⁺ PS^-	PCl PCl⁺ PCl^-										GaP		AsP	PSe	PBr
S	HS HS⁺ HS^- DS		LiS LiS⁺	BeS BeS⁺ BeS^-	BS BS⁺ BS^-	CS CS⁺ CS^-	NS NS⁺ NS^-	SO SO⁺ SO^-	SF SF⁺ SF^-		NaS	MgS MgS⁺ MgS^-	AlS AlS⁺ AlS^-	SiS SiS⁺ SiS^-	PS PS⁺ PS^-	S₂ S₂⁺ S₂^-	SCl SCl⁺ SCl^-			CaS						ZnS		GeS	AsS	SeS SeS⁺ SeS^-	SiBr⁺
Cl	HCl HCl⁺ HCl^- DCl		LiCl LiCl⁺ LiCl^-	BeCl BeCl⁺ BeCl^-	BCl BCl⁺ BCl^-	CCl CCl⁺ CCl^-	NCl NCl⁺ NCl^-	ClO ClO⁺ ClO^-	ClF ClF⁺ ClF^-		NaCl NaCl⁺ NaCl^-	MgCl MgCl⁺ MgCl^-	AlCl AlCl⁺ AlCl^-	SiCl SiCl⁺ SiCl^-	PCl PCl⁺ PCl^-	SCl SCl⁺ SCl^-	Cl₂ Cl₂⁺ Cl₂^-		KCl	CaCl		TiCl			CuCl	ZnCl	GaCl GaCl⁺	GeCl GeCl⁺	AsCl	SeCl	BrCl BrCl⁺ BrCl^-		ICl
Ar	ArH⁺																	Ar₂ Ar₂⁺
K	KH KH⁺		LiK					KO KO⁺	KF		NaK NaK⁺						KCl		K₂												KBr		KI
Ca	CaH CaH⁺					CaC		CaO	CaF							CaS	CaCl			Ca₂											CaBr
Sc	ScH ScH⁺							ScO	ScF
Ti	TiH						TiN	TiO									TiCl
V								VO
Cr	CrH CrH⁺
Cu	CuH							CuO	CuF								CuCl								Cu₂
Zn	ZnH ZnH⁺							ZnO	ZnF ZnF⁺ ZnF^-							ZnS	ZnCl
Ga	GaH GaH⁺				BGa		GaN	GaO	GaF GaF⁺				AlGa		GaP		GaCl GaCl⁺										Ga₂		GaAs
Ge	GeH GeH⁺					GeC		GeO GeO⁺	GeF GeF⁺					SiGe		GeS	GeCl GeCl⁺											Ge₂
As	AsH AsH⁺						AsN	AsO	AsF						AsP	AsS	AsCl										GaAs		As₂	AsSe
Se	HSe HSe⁺ HSe^-					CSe CSe⁺ CSe^-	NSe	SeO SeO⁺ SeO^-	SeF					SiSe SiSe⁺	PSe	SeS SeS⁺ SeS^-	SeCl												AsSe	Se₂ Se₂⁺ Se₂^-
Br	HBr HBr⁺ HBr^-		LiBr LiBr⁺ LiBr^-		BBr	CBr	NBr	BrO BrO^-	BrF BrF⁺ BrF^-		NaBr NaBr⁺ NaBr^-		AlBr	SiBr	PBr	SiBr⁺	BrCl BrCl⁺ BrCl^-		KBr	CaBr											Br₂ Br₂⁺ Br₂^-		IBr
Kr	KrH⁺
I	HI HI⁺		LiI					IO	IF		NaI						ICl		KI												IBr		I₂ I₂⁺